7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H25N5O4S — CID 136796658

IUPAC7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCc2c(nc(C3CCCCN3C(=O)c3ccccn3)[nH]c2=O)C1
InChIInChI=1S/C20H25N5O4S/c1-2-30(28,29)24-12-9-14-16(13-24)22-18(23-19(14)26)17-8-4-6-11-25(17)20(27)15-7-3-5-10-21-15/h3,5,7,10,17H,2,4,6,8-9,11-13H2,1H3,(H,22,23,26)
InChIKeyMQNJYQLPVAVLHD-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.24
Rot. Bonds4

About 7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136796658) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136796658
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCc2c(nc(C3CCCCN3C(=O)c3ccccn3)[nH]c2=O)C1
InChIInChI=1S/C20H25N5O4S/c1-2-30(28,29)24-12-9-14-16(13-24)22-18(23-19(14)26)17-8-4-6-11-25(17)20(27)15-7-3-5-10-21-15/h3,5,7,10,17H,2,4,6,8-9,11-13H2,1H3,(H,22,23,26)
InChIKeyMQNJYQLPVAVLHD-UHFFFAOYSA-N
XLogP1.24
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-methylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796401
7-(cyclohexanecarbonyl)-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796605
7-(cyclohexanecarbonyl)-2-[(2R)-1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682236
2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796663
2-[(2R)-1-(cyclohexanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892414
2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892407
2-[(2S)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136735160
2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136735159
6-(2-cyclopentylacetyl)-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796380
2-[(2R)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682222
6-(4-methylcyclohexyl)-2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891805
2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850757

Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136796658) is 7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCS(=O)(=O)N1CCc2c(nc(C3CCCCN3C(=O)c3ccccn3)[nH]c2=O)C1.
What is the InChIKey of 7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MQNJYQLPVAVLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-2-30(28,29)24-12-9-14-16(13-24)22-18(23-19(14)26)17-8-4-6-11-25(17)20(27)15-7-3-5-10-21-15/h3,5,7,10,17H,2,4,6,8-9,11-13H2,1H3,(H,22,23,26).
What are the key properties of 7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 431.52 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136796658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).